Found 1 result

Search term: NPGNZCJOTYTAPQ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-(3-Isopropoxyphenyl)-3-phenylpropanamide | C18H21NO2

N-(3-Isopropoxyphenyl)-3-phenylpropanamide

  • Molecular FormulaC18H21NO2
  • Average mass283.365 Da
  • Monoisotopic mass283.157227 Da
  • ChemSpider ID2262480

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzenepropanamide, N-[3-(1-methylethoxy)phenyl]- [ACD/Index Name]
N-(3-Isopropoxyphenyl)-3-phenylpropanamid [German] [ACD/IUPAC Name]
N-(3-Isopropoxyphenyl)-3-phenylpropanamide [ACD/IUPAC Name]
N-(3-Isopropoxyphényl)-3-phénylpropanamide [French] [ACD/IUPAC Name]
3-PHENYL-N-[3-(PROPAN-2-YLOXY)PHENYL]PROPANAMIDE

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04858670 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 475.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.3±26.8 °C
Index of Refraction: 1.580
Molar Refractivity: 85.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 621.54
ACD/KOC (pH 5.5): 3476.69
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 621.54
ACD/KOC (pH 7.4): 3476.71
Polar Surface Area: 38 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 257.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-008  (Modified Grain method)
    Subcooled liquid VP: 7.95E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.336
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1068 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.381E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -8.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1375
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4078  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2088
   Biowin6 (MITI Non-Linear Model):   0.1071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6153
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000106 Pa (7.95E-007 mm Hg)
  Log Koa (Koawin est  ): 12.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0283 
       Octanol/air (Koa) model:  1.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.506 
       Mackay model           :  0.694 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.4546 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.810 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.6 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6011
      Log Koc:  3.779 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.602 (BCF = 399.9)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.428E+007  hours   (5.952E+005 days)
    Half-Life from Model Lake : 1.558E+008  hours   (6.493E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00112         1.62         1000       
   Water     10.6            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  4.9             8.1e+003     0          
     Persistence Time: 1.91e+003 hr

Click to predict properties on the Chemicalize site


Advertisement